MMsINC Database Search


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MMsINC code: MMs02377620

Type: Neutral
Formula: C₁₅H₁₇N₂+

SMILES:

[N+](C)(C)(C)c1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C15H17N2/c1-17(2,3)11-8-9-15-13(10-11)12-6-4-5-7-14(12)16-15/h4-10,16H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6607 kcal/mol

Physical Properties
Molecular Weight: 225.315 g/mol	logS: -3.31849	SlogP: 3.5178	Reactive groups: 0

Topological Properties
Globularity: 0.0551872	Sterimol/B1: 3.57403	Sterimol/B2: 3.57444	Sterimol/B3: 4.22468
Sterimol/B4: 4.83932	Sterimol/L: 13.8661

Surface and Volume Properties
Accessible surface: 449.863	Positive charged surface: 311.358	Negative charged surface: 126.889	Volume: 239
Hydrophobic surface: 374.421	Hydrophilic surface: 75.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.